ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003837
RECORD_TITLE: 5-ETHYL-5-ISOPENTYL-BARBITURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 5-ETHYL-5-ISOPENTYL-BARBITURIC ACID
CH$NAME: AMOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₃
CH$EXACT_MASS: 226.13174
CH$SMILES: CC(C)CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY VIROVYVQCGLCII-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020081

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4l-3900000000-4b439f0aa2820ea498c7
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  38 0.9 9
  39 5.4 54
  40 1.9 19
  41 1.59 16
  42 3.5 35
  43 11.4 114
  44 3.2 32
  45 0.09 1
  51 0.9 9
  52 0.9 9
  53 2.9 29
  54 0.24 2
  55 9.4 94
  56 3.7 37
  57 3.9 39
  65 0.09 1
  66 0.9 9
  67 2.1 21
  68 1.4 14
  69 0.69 7
  70 3.9 39
  71 3.9 39
  72 0.9 9
  77 0.09 1
  79 1.1 11
  80 1.9 19
  81 1.4 14
  82 0.09 1
  83 2.8 28
  84 0.9 9
  85 1.9 19
  86 0.09 1
  93 0.9 9
  94 1.2 12
  95 1 10
  96 0.01 0
  97 3.1 31
  98 6.7 67
  99 0.9 9
  111 0.08 1
  112 5.7 57
  113 1.1 11
  114 1.7 17
  126 0.11 1
  127 1.2 12
  128 1.4 14
  129 1.4 14
  140 0.09 1
  141 53.9 539
  142 10.7 107
  143 1.6 16
  154 0.09 1
  155 5.4 54
  156 99.99 999
  157 19.5 195
  158 0.34 3
  159 0.9 9
  169 0.9 9
  181 1.2 12
  183 0.67 7
  184 1.1 11
  185 0.9 9
  197 9.9 99
  198 0.69 7
  199 1.1 11
  211 2.4 24
  212 0.9 9
  225 0.03 0
  226 0.3 3
  227 0.4 4
//